Kazmierczak, Nathanael P.; Hadt, Ryan G. (2022) Illuminating Ligand Field Contributions to Molecular Qubit Spin Relaxation via T₁ Anisotropy Journal of the American Chemical Society; Vol. 144; No. 45;

Cagan, David A.; Bím, Daniel et al. (2022) Elucidating the Mechanism of Excited-State Bond Homolysis in Nickel–Bipyridine Photoredox Catalysts Journal of the American Chemical Society; Vol. 144; No. 14;

Kazmierczak, Nathanael P.; Mirzoyan, Ruben et al. (2021) The Impact of Ligand Field Symmetry on Molecular Qubit Coherence Journal of the American Chemical Society; Vol. 143; No. 42;

Jun Hwang, Seung; Hadt, Ryan G. et al. (2021) Photohalogen elimination chemistry in low-valent binuclear nickel complexes Polyhedron; Vol. 203;

Li, Nancy; Hadt, Ryan G. et al. (2021) Detection of high-valent iron species in alloyed oxidic cobaltates for catalysing the oxygen evolution reaction Nature Communications; Vol. 12;

Mirzoyan, Ruben; Kazmierczak, Nathanael P. et al. (2021) Deconvolving Contributions to Decoherence in Molecular Electron Spin Qubits: A Dynamic Ligand Field Approach Chemistry: a European Journal; Vol. 27; No. 37;

Gao, Yang; Hill, David E. et al. (2021) Electrochemical Nozaki–Hiyama–Kishi Coupling: Scope, Applications, and Mechanism Journal of the American Chemical Society; Vol. 143; No. 25;

Reinhard, Marco E.; Mara, Michael W. et al. (2021) Short-lived metal-centered excited state initiates iron-methionine photodissociation in ferrous cytochrome c Nature Communications; Vol. 12;

Cagan, David A.; Stroscio, Gautam D. et al. (2020) Multireference Description of Nickel-Aryl Homolytic Bond Dissociation Processes in Photoredox Catalysis Journal of Physical Chemistry A; Vol. 124; No. 48;

Ribson, Ryan D.; Choi, Gyeongshin et al. (2020) Controlling Singlet Fission with Coordination Chemistry-Induced Assembly of Dipyridyl Pyrrole Bipentacenes ACS Central Science; Vol. 6; No. 11;

Follmer, Alec H.; Ribson, Ryan D. et al. (2020) Understanding Covalent versus Spin–Orbit Coupling Contributions to Temperature-Dependent Electron Spin Relaxation in Cupric and Vanadyl Phthalocyanines Journal of Physical Chemistry A; Vol. 124; No. 44;

Ngo, Danh X.; Del Ciello, Sarah A. et al. (2020) Electronic Structures, Spectroscopy, and Electrochemistry of [M(diimine)(CN-BR₃)₄]²⁻ (M = Fe, Ru; R = Ph, C₆F₅) Complexes Inorganic Chemistry; Vol. 59; No. 14;

Li, Nancy; Keane, Thomas P. et al. (2020) Template-stabilized oxidic nickel oxygen evolution catalysts Proceedings of the National Academy of Sciences of the United States of America; Vol. 117; No. 28;

Stroscio, Gautam D.; Srnec, Martin et al. (2020) Multireference Ground and Excited State Electronic Structures of Free- versus Iron Porphyrin-Carbenes Inorganic Chemistry; Vol. 59; No. 13;

Higdon, Nicholas J.; Barth, Alexandra T. et al. (2020) Spin-Phonon Coupling and Dynamic Zero-Field Splitting Contributions to Spin Conversion Processes in Iron(II) Complexes Journal of Chemical Physics; Vol. 152; No. 20;

Mirzoyan, Ruben; Hadt, Ryan G. (2020) The Dynamic Ligand Field of a Molecular Qubit: Decoherence Through Spin–Phonon Coupling Physical Chemistry Chemical Physics; Vol. 22; No. 20;

Jette, Carina I.; Tong, Z. Jaron et al. (2020) Copper-Catalyzed Enantioselective Allylic Alkylation with a γ-Butyrolactone-Derived Silyl Ketene Acetal Angewandte Chemie International Edition; Vol. 59; No. 5;

Stroscio, Gautam D.; Ribson, Ryan D. et al. (2019) Quantifying Entatic States in Photophysical Processes: Applications to Copper Photosensitizers Inorganic Chemistry; Vol. 58; No. 24;

Snyder, Benjamin E. R.; Bols, Max L. et al. (2018) Mechanism of selective benzene hydroxylation catalyzed by iron-containing zeolites Proceedings of the National Academy of Sciences of the United States of America; Vol. 115; No. 48;

Hong, Jiyun; Kelley, Matthew S. et al. (2018) The Nature of the Long-Lived Excited State in a Ni^(II) Phthalocyanine Complex Investigated by X-Ray Transient Absorption Spectroscopy ChemSusChem; Vol. 11; No. 14;

Hayes, Dugan; Kohler, Lars et al. (2018) Excited state electron and energy relays in supramolecular dinuclear complexes revealed by ultrafast optical and X-ray transient absorption spectroscopy Chemical Science; Vol. 9; No. 4;

Hadt, Ryan G. (2017) High-valent states in cobalt and nickel oxygen-evolving catalysts and their role in O—O bond formation Acta Crystallographica. Section A, Foundations of Crystallography; Vol. 73; No. a1;

Kohler, Lars; Hadt, Ryan G. et al. (2017) Synthesis, structure, and excited state kinetics of heteroleptic Cu(I) complexes with a new sterically demanding phenanthroline ligand Dalton Transactions; Vol. 46; No. 38;

Kelley, Matthew S.; Shelby, Megan L. et al. (2017) Ultrafast dynamics of two copper bis-phenanthroline complexes measured by x-ray transient absorption spectroscopy Journal of Physics B: Atomic, Molecular and Optical Physics; Vol. 50; No. 15;

Kjær, Kasper S.; Zhang, Wenkai et al. (2017) Ligand manipulation of charge transfer excited state relaxation and spin crossover in [Fe(2,2'-bipyridine)_2(CN)_2] Structural Dynamics; Vol. 4; No. 4;

Mara, Michael W.; Hadt, Ryan G. et al. (2017) Metalloprotein entatic control of ligand-metal bonds quantified by ultrafast x-ray spectroscopy Science; Vol. 356; No. 6344;

Brodsky, Casey N.; Hadt, Ryan G. et al. (2017) In situ characterization of cofacial Co(IV) centers in Co_4O_4 cubane: Modeling the high-valent active site in oxygen-evolving catalysts Proceedings of the National Academy of Sciences of the United States of America; Vol. 114; No. 15;

Li, Nancy; Bediako, D. Kwabena et al. (2017) Influence of iron doping on tetravalent nickel content in catalytic oxygen evolving films Proceedings of the National Academy of Sciences of the United States of America; Vol. 114; No. 7;

Zhang, Wenkai; Kjær, Kasper S. et al. (2017) Manipulating charge transfer excited state relaxation and spin crossover in iron coordination complexes with ligand substitution Chemical Science; Vol. 8; No. 1;

Hayes, Dugan; Hadt, Ryan G. et al. (2016) Electronic and nuclear contributions to time-resolved optical and X-ray absorption spectra of hematite and insights into photoelectrochemical performance Energy and Environmental Science; Vol. 2016; No. 12;

Solomon, Edward I.; Hadt, Ryan G. et al. (2016) Activating Metal Sites for Biological Electron Transfer Israel Journal of Chemistry; Vol. 56; No. 9-10;

Hadt, Ryan G.; Hayes, Dugan et al. (2016) X-ray Spectroscopic Characterization of Co(IV) and Metal-Metal Interactions in Co_4O_4: Electronic Structure Contributions to the Formation of High-Valent States Relevant to the Oxygen Evolution Reaction Journal of the American Chemical Society; Vol. 138; No. 34;

Li, Lianwei; Hadt, Ryan G. et al. (2016) Photocatalysts Based on Cobalt-Chelating Conjugated Polymers for Hydrogen Evolution from Water Chemistry of Materials; Vol. 28; No. 15;

Hwang, Seung Jun; Anderson, Bryce L. et al. (2015) Halogen Photoelimination from Monomeric Nickel(III) Complexes Enabled by the Secondary Coordination Sphere Organometallics; Vol. 34; No. 19;

Hwang, Seung Jun; Powers, David C. et al. (2015) Trap-Free Halogen Photoelimination from Mononuclear Ni(III) Complexes Journal of the American Chemical Society; Vol. 137; No. 20;

Vanelderen, Pieter; Snyder, Benjamin E. R. et al. (2015) Spectroscopic definition of the copper active sites in mordenite: selective methane oxidation Journal of the American Chemical Society; Vol. 137; No. 19;

Kroll, Thomas; Hadt, Ryan G. et al. (2014) Resonant inelastic X-ray scattering on ferrous and ferric bis-imidazole porphyrin and cytochrome c: nature and role of the axial methionine-Fe bond Journal of the American Chemical Society; Vol. 136; No. 52;

Hadt, Ryan G.; Gorelsky, Serge I. et al. (2014) Anisotropic covalency contributions to superexchange pathways in type one copper active sites Journal of the American Chemical Society; Vol. 136; No. 42;

Nguyen, Andy I.; Hadt, Ryan G. et al. (2014) Efficient C-H Bond Activations O_2 Cleavage by a Dianionic Cobalt(II) Complex Chemical Science; Vol. 5; No. 7;

Zhang, Wenkai; Alonso-Mori, Roberto et al. (2014) Tracking excited-state charge and spin dynamics in iron coordination complexes Nature; Vol. 509; No. 7500;

Solomon, Edward I.; Heppner, David E. et al. (2014) Copper active sites in biology Chemical Reviews; Vol. 114; No. 7;

Tsai, Ming-Li; Hadt, Ryan G. et al. (2014) [Cu_2O]^(2+) active site formation in Cu-ZSM-5: geometric and electronic structure requirements for N_2O activation Journal of the American Chemical Society; Vol. 136; No. 9;

Sieracki, Nathan A.; Tian, Shiliang et al. (2014) Copper-sulfenate complex from oxidation of a cavity mutant of Pseudomonas aeruginosa azurin Proceedings of the National Academy of Sciences of the United States of America; Vol. 111; No. 3;

Vanelderen, Pieter; Vancauwenbergh, Julie et al. (2014) Spectroscopy and redox chemistry of copper in mordenite ChemPhysChem; Vol. 15; No. 1;

Tsai, Ming-Li; Hadt, Ryan G. et al. (2013) Axial interactions in the mixed-valent Cu_A active site and role of the axial methionine in electron transfer Proceedings of the National Academy of Sciences of the United States of America; Vol. 110; No. 36;

Hadt, Ryan G.; Sun, Ning et al. (2012) Spectroscopic and DFT studies of second-sphere variants of the type 1 copper site in azurin: covalent and nonlocal electrostatic contributions to reduction potentials Journal of the American Chemical Society; Vol. 134; No. 40;

Hadt, Ryan G.; Xie, Xiangjin et al. (2012) Analysis of resonance Raman data on the blue copper site in pseudoazurin: excited state π and σ charge transfer distortions and their relation to ground state reorganization energy Journal of Inorganic Biochemistry; Vol. 115;

Durand, Fabien; Kjaergaard, Christian Hauge et al. (2012) Bilirubin oxidase from Bacillus pumilus: a promising enzyme for the elaboration of efficient cathodes in biofuel cells Biosensors & Bioelectronics; Vol. 35; No. 1;

Vanelderen, Pieter; Hadt, Ryan G. et al. (2011) Cu-ZSM-5: A biomimetic inorganic model for methane oxidation Journal of Catalysis; Vol. 284; No. 2;

Nemykin, Victor N.; Hadt, Ryan G. (2010) Interpretation of the UV-vis spectra of the meso(ferrocenyl)-containing porphyrins using a TDDFT approach: is Gouterman's classic four-orbital model still in play? Journal of Physical Chemistry A; Vol. 114; No. 45;

Smeets, Pieter J.; Hadt, Ryan G. et al. (2010) Oxygen precursor to the reactive intermediate in methanol synthesis by Cu-ZSM-5 Journal of the American Chemical Society; Vol. 132; No. 42;

Nemykin, Victor N.; Rohde, Gregory T. et al. (2010) Long-range electronic communication in free-base meso-poly(ferrocenyl)-containing porphyrins Inorganic Chemistry; Vol. 49; No. 16;

Hadt, Ryan G.; Nemykin, Victor N. et al. (2009) Comparative calculation of EPR spectral parameters in [Mo^VOX_4]^-, [Mo^VOX_5]^(2-), and [Mo^VOX_4(H_2O)]^- complexes Physical Chemistry Chemical Physics; Vol. 11; No. 44;

Nemykin, Victor N.; Rohde, Gregory T. et al. (2009) Electron-transfer processes in metal-free tetraferrocenylporphyrin. Understanding internal interactions to access mixed-valence States potentially useful for quantum cellular automata Journal of the American Chemical Society; Vol. 131; No. 41;

Xie, Xiangjin; Hadt, Ryan G. et al. (2009) A variable temperature spectroscopic study on Paracoccus pantotrophus pseudoazurin: protein constraints on the blue Cu site Journal of Inorganic Biochemistry; Vol. 103; No. 10;

Hadt, Ryan G.; Nemykin, Victor N. (2009) Exploring the ground and excited state potential energy landscapes of the mixed-valence biferrocenium complex Inorganic Chemistry; Vol. 48; No. 9;

Nemykin, Victor N.; Galloni, Pierluca et al. (2008) Metal-free and transition-metal tetraferrocenylporphyrins part 1: synthesis, characterization, electronic structure, and conformational flexibility of neutral compounds Dalton Transactions; Vol. 2008; No. 32;

Nemykin, Victor N.; Hadt, Ryan G. et al. (2007) Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phthalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: can modern computational chemistry methods explain experimental controversies? Journal of Physical Chemistry A; Vol. 111; No. 50;

Nemykin, Victor N.; Makarova, Elena A. et al. (2007) Preparation, characterization, molecular and electronic structures, TDDFT, and TDDFT/PCM study of the solvatochromism in cyanovinylferrocenes Inorganic Chemistry; Vol. 46; No. 23;

Nemykin, Victor N.; Barrett, Christopher D. et al. (2007) Mixed-valence states formation in conformationally flexible metal-free 5,10,15,20-tetraferrocenylporphyrin and 5,10-bisferrocenyl-15,20-bisphenylporphyrin Dalton Transactions; Vol. 2007; No. 31;

Nemykin, Victor N.; Hadt, Ryan G. (2006) Influence of Hartree-Fock exchange on the calculated Mössbauer isomer shifts and quadrupole splittings in ferrocene derivatives using density functional theory Inorganic Chemistry; Vol. 45; No. 20;